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874289-40-4

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Basic Information
CAS No.: 874289-40-4
Name: 2-FLUORO-5-(METHYLCARBAMOYL)BENZENEBORONIC ACID
Molecular Structure:
Molecular Structure of 874289-40-4 (2-FLUORO-5-(METHYLCARBAMOYL)BENZENEBORONIC ACID)
Formula: C8H9BFNO3
Molecular Weight: 196.974
Synonyms: Boronicacid, [2-fluoro-5-[(methylamino)carbonyl]phenyl]- (9CI);[2-Fluoro-5-(methylcarbamoyl)phenyl]boronic acid;
Density: 1.31 g/cm3
Melting Point: 174-176 °C
Hazard Symbols: IrritantXi
PSA: 69.56000
LogP: -0.74400
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Specification

The Boronic acid,B-[2-fluoro-5-[(methylamino)carbonyl]phenyl]- is an organic compound with the formula C8H9BFNO3. The systematic name of this chemical is [2-fluoro-5-(methylcarbamoyl)phenyl]boronic acid. With the CAS registry number 874289-40-4, it is also named as N-Methyl 3-borono-4-fluorobenzamide. The product's categories are Blocks; BoronicAcids.

Physical properties about Boronic acid,B-[2-fluoro-5-[(methylamino)carbonyl]phenyl]- are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.95; (3)ACD/LogD (pH 7.4): 0.72; (4)#H bond acceptors: 4; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 69.56 Å2; (8)Index of Refraction: 1.533; (9)Molar Refractivity: 46.42 cm3; (10)Molar Volume: 149.3 cm3; (11)Polarizability: 18.4×10-24cm3; (12)Surface Tension: 46.8 dyne/cm; (13)Density: 1.31 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1F)C(=O)NC)(O)O
(2)InChI: InChI=1/C8H9BFNO3/c1-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
(3)InChIKey: YOQRSSHEHKHAGS-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H9BFNO3/c1-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
(5)Std. InChIKey: YOQRSSHEHKHAGS-UHFFFAOYSA-N